2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid

C33H40N2O3 — CID 155697064

IUPAC2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid
SMILESCOc1cccc(N(C)c2ccc(N(C)c3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3)cc2)c1C(=O)O
InChIInChI=1S/C33H40N2O3/c1-22-17-23-19-24(18-22)21-33(2,20-23)25-9-11-26(12-10-25)34(3)27-13-15-28(16-14-27)35(4)29-7-6-8-30(38-5)31(29)32(36)37/h6-16,22-24H,17-21H2,1-5H3,(H,36,37)
InChIKeyPBGWPXGVRJWYIF-UHFFFAOYSA-N
MW512.69 g/mol
LogP8.03
Rot. Bonds7

About 2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid

2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid (PubChem CID 155697064) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is 2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid
PubChem CID155697064
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid
SMILESCOc1cccc(N(C)c2ccc(N(C)c3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3)cc2)c1C(=O)O
InChIInChI=1S/C33H40N2O3/c1-22-17-23-19-24(18-22)21-33(2,20-23)25-9-11-26(12-10-25)34(3)27-13-15-28(16-14-27)35(4)29-7-6-8-30(38-5)31(29)32(36)37/h6-16,22-24H,17-21H2,1-5H3,(H,36,37)
InChIKeyPBGWPXGVRJWYIF-UHFFFAOYSA-N
XLogP8.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid?
The IUPAC name of 2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid (CID 155697064) is 2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid.
What is the SMILES notation for 2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid?
The canonical SMILES for 2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid is COc1cccc(N(C)c2ccc(N(C)c3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3)cc2)c1C(=O)O.
What is the InChIKey of 2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid?
The InChIKey is PBGWPXGVRJWYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-22-17-23-19-24(18-22)21-33(2,20-23)25-9-11-26(12-10-25)34(3)27-13-15-28(16-14-27)35(4)29-7-6-8-30(38-5)31(29)32(36)37/h6-16,22-24H,17-21H2,1-5H3,(H,36,37).
What are the key properties of 2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid?
2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid has a molecular weight of 512.69 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylanilino]-N-methylanilino]-6-methoxybenzoic acid is sourced from PubChem (CID 155697064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).